N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine

C22H18FN3O2S — CID 94845074

IUPACN-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OCc1ccccc1F
InChIInChI=1S/C22H18FN3O2S/c1-27-20-12-15(10-11-19(20)28-14-16-6-2-3-7-17(16)23)13-24-26-22-25-18-8-4-5-9-21(18)29-22/h2-13H,14H2,1H3,(H,25,26)/b24-13-
InChIKeyCQDQPWCBDSXYDI-CFRMEGHHSA-N
MW407.47 g/mol
LogP5.47
Rot. Bonds7

About N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine

N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 94845074) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID94845074
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC NameN-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OCc1ccccc1F
InChIInChI=1S/C22H18FN3O2S/c1-27-20-12-15(10-11-19(20)28-14-16-6-2-3-7-17(16)23)13-24-26-22-25-18-8-4-5-9-21(18)29-22/h2-13H,14H2,1H3,(H,25,26)/b24-13-
InChIKeyCQDQPWCBDSXYDI-CFRMEGHHSA-N
XLogP5.47
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3117869
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 110338068
N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510761
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 126085487
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510775
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyridin-2-amine
CID 110505665
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 98095090
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840215
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126080463
[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 5426340
[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 7698046

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine (CID 94845074) is N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine is COc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OCc1ccccc1F.
What is the InChIKey of N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is CQDQPWCBDSXYDI-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-27-20-12-15(10-11-19(20)28-14-16-6-2-3-7-17(16)23)13-24-26-22-25-18-8-4-5-9-21(18)29-22/h2-13H,14H2,1H3,(H,25,26)/b24-13-.
What are the key properties of N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 407.47 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 94845074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).